Development documentation: use RDKit to write sdf file for PDB CCD
28 May 2017
- previous work RDKit molecule from PDB CCD definition now extend to write sdf files.
- start with a stub implementation and unit tests Commit 5773ff0e
- initial implementation Commit 7eb159fe
- writes sdf files with the "ideal" coordinates successfully
- these sdf files can be read by Mogul and the atoms are labelled with their PDB atom name. For instance reading